ACCESSION: MSBNK-LCSB-LU090701
RECORD_TITLE: N,N-Dimethyl-4-nitrosoaniline; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 907
COMMENT: DATASET 20200303_ENTACT_RP_MIX500
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 2330
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2329
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: N,N-Dimethyl-4-nitrosoaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₀N₂O
CH$EXACT_MASS: 150.0793
CH$SMILES: CN(C)C1=CC=C(C=C1)N=O
CH$IUPAC: InChI=1S/C8H10N2O/c1-10(2)8-5-3-7(9-11)4-6-8/h3-6H,1-2H3
CH$LINK: CAS 138-89-6
CH$LINK: CHEBI 59990
CH$LINK: KEGG C19680
CH$LINK: PUBCHEM CID:8749
CH$LINK: INCHIKEY CMEWLCATCRTSGF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8419

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.494 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 151.0866
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7639882.4375
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2

PK$SPLASH: splash10-0udi-0900000000-1ab4e7ad981cf2813499
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0604 C7H7N2+ 1 119.0604 0.21
  120.0807 C8H10N+ 1 120.0808 -0.23
  121.0886 C8H11N+ 1 121.0886 0.38
  133.076 C8H9N2+ 1 133.076 0.05
  134.0838 C8H10N2+ 1 134.0838 -0.04
  151.0866 C8H11N2O+ 1 151.0866 -0.16
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  119.0604 6312.4 1
  120.0807 34175.9 5
  121.0886 111364.9 17
  133.076 41184.3 6
  134.0838 528029.1 84
  151.0866 6244475.5 999
//